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#$Date: 2017-11-15 14:59:14 +0200 (Wed, 15 Nov 2017) $
#$Revision: 203217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/31/2103136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103136
loop_
_publ_author_name
'Tanaka, Kiyoaki'
'Ōnuki, Yoshichika'
_publ_section_title
;
 Observation of 4f electron transfer from Ce to B₆ in the
 Kondo crystal CeB₆ and its mechanism by multi-temperature X-ray
 diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              423
_journal_page_last               436
_journal_paper_doi               10.1107/S010876810102167X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'B6 3-,  Ce 3+'
_chemical_formula_sum            'B6 Ce'
_chemical_formula_weight         204.98
_chemical_name_common            'cerium hexaboride'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   4.14070(10)
_cell_length_b                   4.14070(10)
_cell_length_c                   4.14070(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      39.01
_cell_measurement_theta_min      37.71
_cell_volume                     70.996(2)
_computing_cell_refinement
;
RSLC-3 UNICS system(Sakurai,T. & Kobayashi,K. (1979), Rep.Inst.Phys.Chem.
Res.55,69-77)
;
_computing_data_collection
;
MXC(MAC Science) and a program IUANGLE by Tanaka
(Tanaka, K.,Kumazawa S., Tsubokawa, M., Maruno, S. &
Shirotani, I. (Acta Cryst., A50, 246-252(1994))
;
_computing_data_reduction        ' RDEDIT (K. Tanaka)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'QNTAO (K. Tanaka, 1988)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean '1.5x1.5 degrees'
_diffrn_measured_fraction_theta_full 0.178
_diffrn_measured_fraction_theta_max 0.178
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method
'integrated intensities data fom ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1079
_diffrn_reflns_theta_full        74.46
_diffrn_reflns_theta_max         74.46
_diffrn_reflns_theta_min         4.92
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.966
_exptl_absorpt_correction_T_max  0.48193
_exptl_absorpt_correction_T_min  0.43371
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Transmission cefficient for spheres tabulated in International Table
II(1972) Table 5.3.6B was interpolated with Lagrange's method
 (four point interpolation)
;
_exptl_crystal_colour            'metallic dark purple'
_exptl_crystal_density_diffrn    4.7943
_exptl_crystal_description       sphere
_exptl_crystal_F_000             88
_exptl_crystal_size_rad          0.036
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     'B-C type1 anisotropic'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     25
_refine_ls_number_reflns         983
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0083
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0090
_refine_ls_wR_factor_ref         0.0090
_reflns_number_gt                983
_reflns_number_total             192
_reflns_threshold_expression     F>3.0σ(F)
_cod_data_source_file            oa0037.cif
_cod_depositor_comments
;
In the original file the space group was specified as:
_symmetry_space_group_name_H-M
'P m -3 m  (origin at the center of  B~6~ octahedron)'
Saulius Gra\>zulis
;
_cod_database_code               2103136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'x, z, y'
'y, x, z'
'z, y, x'
'x, -y, -z'
'Z, -x, -y'
'y, -z, -x'
'x, -z, -y'
'y, -x, -z'
'z, -y, -x'
'-x, y, -z'
'-Z, x, -y'
'-y, z, -x'
'-x, z, -y'
'-y, x, -z'
'-z, y, -x'
'-x, -y, z'
'-Z, -x, y'
'-y, -z, x'
'-x, -z, y'
'-y, -x, z'
'-z, -y, x'
'-x, -y, -z'
'-Z, -x, -y'
'-y, -z, -x'
'-x, -z, -y'
'-y, -x, -z'
'-z, -y, -x'
'-x, y, z'
'-Z, x, y'
'-y, z, x'
'-x, z, y'
'-y, x, z'
'-z, y, x'
'x, -y, z'
'Z, -x, y'
'y, -z, x'
'x, -z, y'
'y, -x, z'
'z, -y, x'
'x, y, -z'
'Z, x, -y'
'y, z, -x'
'x, z, -y'
'y, x, -z'
'z, y, -x'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Ce 0.00577(5) 0.00577(5) 0.00577(5) 0.0 0.0 0.0 Ce
B 0.00493(13) 0.00493(13) 0.0030(2) 0.0 0.0 0.0 B
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ce 0.5 0.5 0.5 0.4560(10) S 1.0 Ce
B 0.0 0.0 0.2989(4) 0.339(7) S 1.0 B
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce3+ cerium -0.564 2.632
;
Calculated with a program SFRSCF for each atomic orbital
calculated with a program HEX by Libermann, Cromer & Waber
(Comp. Phys. Commun. 2, 107-113 (1971)).
;
B boron 0.000 0.001
;
Calculated with a program SFMANN for each atomic orbital
from atomic orbitals
by Mann (Loas Alamos Scientific Report, LA3691(1968)).
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 0
0 2 0
0 0 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B Ce B 1_555 1_555 7_556 31.732(11) y
B Ce B 1_555 1_555 2_555 33.433(11) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce B 1_555 1_555 3.0439(4) y
B B 1_555 2_555 1.7511(15) y
B B 1_555 7_556 1.664(2) y
